Also known as:
8049-97-6, Melanin from sepia officinalis, 6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone, Phaeomelanins, 6,14-dimethyl-4,12-diazapentacyclo[8.6.1.1^{2,5}.0^{13,17}.0^{9,18}]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone, Gtpl5415
Molecular Formula
C18H10N2O4
Molecular Weight
318.3 g/mol
InChI Key
XUMBMVFBXHLACL-UHFFFAOYSA-N
Insoluble polymers of TYROSINE derivatives found in and causing darkness in skin (SKIN PIGMENTATION), hair, and feathers providing protection against SUNBURN induced by SUNLIGHT. CAROTENES contribute yellow and red coloration.
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone
2.1.2 InChI
InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3
2.1.3 InChI Key
XUMBMVFBXHLACL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O
2.2 Synonyms
2.2.1 MeSH Synonyms
1. Allomelanins
2. Melanins
3. Phaeomelanins
2.2.2 Depositor-Supplied Synonyms
1. 8049-97-6
2. Melanin From Sepia Officinalis
3. 6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone
4. Phaeomelanins
5. 6,14-dimethyl-4,12-diazapentacyclo[8.6.1.1^{2,5}.0^{13,17}.0^{9,18}]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone
6. Gtpl5415
7. Chembl4283875
8. Chebi:89634
9. Dtxsid301001278
10. Ft-0628190
2.3 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
318.3 g/mol |
| Molecular Formula |
C18H10N2O4
|
| XLogP3 | -1.2 |
|---|
| Hydrogen Bond Donor Count | 2 |
|---|
| Hydrogen Bond Acceptor Count | 6 |
|---|
| Rotatable Bond Count | 0 |
|---|
| Exact Mass | 318.06405680 g/mol |
|---|
| Monoisotopic Mass | 318.06405680 g/mol |
|---|
| Topological Polar Surface Area | 92.3 Ų |
|---|
| Heavy Atom Count | 24 |
|---|
| Formal Charge | 0 |
|---|
| Complexity | 984 |
|---|
| Isotope Atom Count | 0 |
|---|
| Defined Atom Stereocenter Count | 0 |
|---|
| Undefined Atom Stereocenter Count | 0 |
|---|
| Defined Bond Stereocenter Count | 0 |
|---|
| Undefined Bond Stereocenter Count | 0 |
|---|
| Covalently Bonded Unit Count | 1 |
|---|
